Home Page Flashcards 2-Ethoxyethyl acetate C6H12O3 structure - Flashcards

2-Ethoxyethyl acetate C6H12O3 structure – Flashcards

Flashcard maker : Paulina Ratliff

Molecular Formula	C₆H₁₂O₃
Average mass	132.158 Da
Density	1.0±0.1 g/cm³
Boiling Point	156.1±0.0 °C at 760 mmHg
Flash Point	50.6±11.4 °C
Molar Refractivity	33.4±0.3 cm³
Polarizability	13.2±0.5 10^-24cm³
Surface Tension	27.7±3.0 dyne/cm
Molar Volume	137.4±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon
Predicted – Mcule

Experimental Physico-chemical Properties

Experimental Melting Point:

-62 °C Alfa Aesar

-62 °C Oxford University Chemical Safety Data (No longer updated) More details

-61 °C Jean-Claude Bradley Open Melting Point Dataset 13690

-62 °C Jean-Claude Bradley Open Melting Point Dataset 15247, 2552

-61.7 °C Jean-Claude Bradley Open Melting Point Dataset 26492

-62 °C Alfa Aesar A13639

Experimental Boiling Point:

155-157 °C Alfa Aesar

313 F (156.1111 °C)
NIOSH KK8225000

156 °C Oxford University Chemical Safety Data (No longer updated) More details

155-157 °C Alfa Aesar A13639
Experimental Vapor Pressure:

2 mmHg NIOSH KK8225000

Experimental Flash Point:

52 °C Alfa Aesar

124 F (51.1111 °C)
NIOSH KK8225000

52 °C Oxford University Chemical Safety Data (No longer updated) More details

52 °C Alfa Aesar

52 °F (11.1111 °C)
Alfa Aesar A13639

55 °C LabNetwork LN00196318

Experimental Freezing Point:

-79 F (-61.6667 °C)
NIOSH KK8225000
Experimental Gravity:

20 g/mL Merck Millipore 1830

20 g/l Merck Millipore 1830, 800187

0.975 g/mL Alfa Aesar A13639

0.97 g/mL Fluorochem

0.97 g/l Fluorochem 242897
Experimental Refraction Index:

1.406 Alfa Aesar A13639
Experimental Solubility:

23% NIOSH KK8225000

Miscellaneous

Appearance:

Colorless liquid with a mild odor. NIOSH KK8225000

colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
Stability:

Stable. Combustible. Incompatible with strong oxidizing agents, strong acids,strong bases, nitrates. Oxford University Chemical Safety Data (No longer updated) More details
Toxicity:

ORL-RAT LD50 2900 mg kg-1, SKN-RBT LD50 10500 mg kg-1, IPR-MUS LD50 1420 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details

Safety:

3 Alfa Aesar A13639

53-45 Alfa Aesar A13639

60-61-10-20/21/22 Alfa Aesar A13639

Danger Alfa Aesar A13639

DANGER: FLAMMABLE, causes narcosis, irritation Alfa Aesar A13639

Gloves, safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details

H360FD-H226-H302-H312-H332 Alfa Aesar A13639

P210-P261-P280-P303+P361+P353-P405-P501a Alfa Aesar A13639

First-Aid:

Eye: Irrigate immediately Skin: Water flush promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH KK8225000
Exposure Routes:

inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH KK8225000
Symptoms:

Irritation eyes, nose; vomiting; kidney damage; paralysis; in animals: reproductive, teratogenic effects NIOSH KK8225000
Target Organs:

Eyes, respiratory system, gastrointestinal tract, reproductive system, hematopoietic system NIOSH KK8225000
Incompatibility:

Nitrates; strong oxidizers, alkalis & acids NIOSH KK8225000
Personal Protection:

Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation NIOSH KK8225000
Exposure Limits:

NIOSH REL : TWA 0.5 ppm (2.7 mg/m 3 ) [skin] OSHA PEL : TWA 100 ppm (540 mg/m 3 ) [skin] NIOSH KK8225000

Gas Chromatography

Retention Index (Kovats):

861 (estimated with error: 89) NIST Spectra mainlib_351927, replib_3038, replib_229799, replib_249956

888 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; Start time: 5 min; CAS no: 111159; Active phase: CBP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Shimadzu, Gas chromatography analysis of organic solvents using capillary columns (No. 2), 2003.) NIST Spectra nist ri

882 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.75 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; CAS no: 111159; Active phase: SPB-1; Carrier gas: N2; Data type: Kovats RI; Authors: Castello, G.; Vezzani, S.; Gerbino, T., Gas chromatographic separation and automatic identification of complex mixtures of organic solvents in indrustrial wates, J. Chromatogr., 585, 1991, 273-280.) NIST Spectra nist ri

875 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 111159; Active phase: SE-30; Carrier gas: Ar; Substrate: Gas Chrom Q (80-100 mesh); Data type: Kovats RI; Authors: Tiess, D., Gaschromatographische Retentionsindices von 125 leicht- bis mittelfluchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30, Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 33, 1984, 6-9.) NIST Spectra nist ri

1299 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; Start time: 5 min; CAS no: 111159; Active phase: CBP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Shimadzu, Gas chromatography analysis of organic solvents using capillary columns (No. 2), 2003.) NIST Spectra nist ri

1319 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.75 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; CAS no: 111159; Active phase: Supelcowax-10; Carrier gas: N2; Data type: Kovats RI; Authors: Castello, G.; Vezzani, S.; Gerbino, T., Gas chromatographic separation and automatic identification of complex mixtures of organic solvents in indrustrial wates, J. Chromatogr., 585, 1991, 273-280.) NIST Spectra nist ri

Retention Index (Normal Alkane):

877.7 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 111159; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri

859 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; CAS no: 111159; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Shimadzu, Gas chromatography analysis of organic solvents using capillary columns (No. 3), 2003.) NIST Spectra nist ri

876 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 111159; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 111159; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Health Safety Executive, MDHS 96 Volatile organic compounds in air – Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography, in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24.) NIST Spectra nist ri

872 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 111159; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri

907.3 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 20 C; End T: 200 C; CAS no: 111159; Active phase: DB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Olson, K.L.; Wong, C.A.; Fleck, L.L.; Lazar, D.F., Qualitative and quantitative determination of solvent formulations in automotive paints, J. Coat. Technol., 60(762), 1988, 45-50.) NIST Spectra nist ri

852 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 10 ft; Column type: Packed; Start T: 150 C; CAS no: 111159; Active phase: DC-400; Carrier gas: Helium; Substrate: Gas-Pak (60-80 mesh); Data type: Normal alkane RI; Authors: Anderson, D.G., USe of Kovats retention indices and response factors for the qualitative and quantitative analysis of coating solvents, J. Paint Technol., 40(527), 1968, 549-557.) NIST Spectra nist ri

1313.3 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 111159; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri

1318 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 60 C; CAS no: 111159; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Shimadzu, Gas chromatography analysis of organic solvents using capillary columns (No. 3), 2003.) NIST Spectra nist ri

1305 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 111159; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri

Retention Index (Linear):

880.8 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 325 C; CAS no: 111159; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.) NIST Spectra nist ri

909.4 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 111159; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zheng, Y.; White, E., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri

907 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 20 C; End T: 200 C; CAS no: 111159; Active phase: DB-5; Phase thickness: 1.0 um; Data type: Linear RI; Authors: Olson, K.L.; Wong, C.A.; Fleck, L.L.; Lazar, D.F., Qualitative and Quantitative Determination of Solvent Formulations in Automotive Paints, J. Chromatogr. Sci., 25, 1987, 418-423.) NIST Spectra nist ri

1299 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 111159; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y.; Yung, I.K.S.; Kim, J.-S., Comparison of volatile components in dried scallops (Chlamys farreri and Patinopecten yessoensis) prepared by boiling and steaming methods, J. Agric. Food Chem., 49, 2001, 192-202., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 111159; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.-Y.; Yung, I.K.S.; Ma, W.C.J.; Kim, J.-S., Analysis of volatile components in frozen and dried scallops (Patinopecten yessoensis) by gas chromatography/mass spectrometry, Food Res. Int., 35, 2002, 43-53.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density:	1.0±0.1 g/cm³
Boiling Point:	156.1±0.0 °C at 760 mmHg
Vapour Pressure:	2.9±0.3 mmHg at 25°C
Enthalpy of Vaporization:	39.3±3.0 kJ/mol
Flash Point:	50.6±11.4 °C
Index of Refraction:	1.401
Molar Refractivity:	33.4±0.3 cm³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	0.45
ACD/LogD (pH 5.5):	0.89
ACD/BCF (pH 5.5):	2.79
ACD/KOC (pH 5.5):	72.59
ACD/LogD (pH 7.4):	0.89
ACD/BCF (pH 7.4):	2.79
ACD/KOC (pH 7.4):	72.59
Polar Surface Area:	36 Å²
Polarizability:	13.2±0.5 10^-24cm³
Surface Tension:	27.7±3.0 dyne/cm
Molar Volume:	137.4±3.0 cm³

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 149.23 (Adapted Stein & Brown method)
 Melting Pt (deg C): -38.87 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.97 (Mean VP of Antoine & Grain methods)
 MP (exp database): -61.7 deg C
 BP (exp database): 156.4 deg C
 VP (exp database): 2.34E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.827e+004
 log Kow used: 0.59 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2.47e+005 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 92697 mg/L
 Wat Sol (Exper. database match) = 247000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.62E-006 atm-m3/mole
 Group Method: 3.38E-007 atm-m3/mole
 Exper Database: 3.20E-06 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.827E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.59 (KowWin est)
 Log Kaw used: -3.883 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 4.473
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5114
 Biowin2 (Non-Linear Model) : 0.8560
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0387 (weeks )
 Biowin4 (Primary Survey Model) : 3.8763 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8132
 Biowin6 (MITI Non-Linear Model): 0.9150
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6695
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 312 Pa (2.34 mm Hg)
 Log Koa (Koawin est ): 4.473
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.62E-009 
 Octanol/air (Koa) model: 7.29E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.47E-007 
 Mackay model : 7.69E-007 
 Octanol/air (Koa) model: 5.84E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.0615 E-12 cm3/molecule-sec
 Half-Life = 0.710 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.522 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.58E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.093
 Log Koc: 0.321 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.632E-001 L/mol-sec
 Kb Half-Life at pH 8: 30.478 days 
 Kb Half-Life at pH 7: 304.777 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.59 (estimated)

 Volatilization from Water:
 Henry LC: 3.2E-006 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 211.5 hours (8.813 days)
 Half-Life from Model Lake : 2404 hours (100.2 days)

 Removal In Wastewater Treatment:
 Total removal: 2.04 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 percent
 Total to Air: 0.18 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.3 19.7 1000 
 Water 45.8 360 1000 
 Soil 51.8 720 1000 
 Sediment 0.0869 3.24e+003 0 
 Persistence Time: 348 hr

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2-Ethoxyethyl acetate C6H12O3 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Vapor Pressure:

Experimental Flash Point:

Experimental Freezing Point:

Experimental Gravity:

Experimental Refraction Index:

Experimental Solubility:

Appearance:

Stability:

Toxicity:

Safety:

First-Aid:

Exposure Routes:

Symptoms:

Target Organs:

Incompatibility:

Personal Protection:

Exposure Limits:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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